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	hartrees
Energy at 0K	-927.478907
Energy at 298.15K	-927.481577
HF Energy	-927.478907
Nuclear repulsion energy	490.976077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	854	791	161.36
2	A₁	639	591	0.21
3	A₁	616	570	0.00
4	A₁	474	438	30.76
5	A₁	324	299	6.55
6	A₁	198	184	0.20
7	A₂	325	300	0.00
8	A₂	212	196	0.00
9	B₁	924	855	132.32
10	B₁	374	346	19.83
11	B₁	315	291	1.57
12	B₂	843	780	78.03
13	B₂	390	361	0.01
14	B₂	351	325	16.49
15	B₂	133	123	0.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.190
F2	0.000	1.333	1.237
F3	0.000	-1.333	1.237
F4	1.697	0.000	0.066
F5	-1.697	0.000	0.066
F6	0.000	0.921	-1.462
F7	0.000	-0.921	-1.462

	P1	F2	F3	F4	F5	F6	F7
P1		1.6953	1.6953	1.7020	1.7020	1.8911	1.8911
F2	1.6953		2.6664	2.4557	2.4557	2.7299	3.5165
F3	1.6953	2.6664		2.4557	2.4557	3.5165	2.7299
F4	1.7020	2.4557	2.4557		3.3949	2.4624	2.4624
F5	1.7020	2.4557	2.4557	3.3949		2.4624	2.4624
F6	1.8911	2.7299	3.5165	2.4624	2.4624		1.8425
F7	1.8911	3.5165	2.7299	2.4624	2.4624	1.8425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.707	F2	P1	F4	92.579
F2	P1	F5	92.579	F2	P1	F6	98.994
F2	P1	F7	157.300	F3	P1	F4	92.579
F3	P1	F5	92.579	F3	P1	F6	157.300
F3	P1	F7	98.994	F4	P1	F5	171.644
F4	P1	F6	86.352	F4	P1	F7	86.352
F5	P1	F6	86.352	F5	P1	F7	86.352
F6	P1	F7	58.306

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)

using model chemistry: BLYP/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	0.922
2	F	-0.188
3	F	-0.188
4	F	-0.194
5	F	-0.194
6	F	-0.079
7	F	-0.079

	x	y	z	Total
	0.000	0.000	-0.366	0.366
CHELPG
AIM
ESP

<r²>	188.912
(<r²>)^1/2	13.745

All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)